#include "tersoff.h"
/* create mixed terms from parameters and set them */
-int tersoff_mult_complete_params(t_tersoff_mult_params *p) {
+int tersoff_mult_set_params(t_moldyn *moldyn,int element1,int element2) {
- printf("[moldyn] tersoff parameter completion\n");
+ t_tersoff_mult_params *p;
+
+ // set cutoff before parameters (actually only necessary for some pots)
+ if(moldyn->cutoff==0.0) {
+ printf("[tersoff] WARNING: no cutoff!\n");
+ return -1;
+ }
+
+ /* alloc mem for potential parameters */
+ moldyn->pot_params=malloc(sizeof(t_tersoff_mult_params));
+ if(moldyn->pot_params==NULL) {
+ perror("[tersoff] pot params alloc");
+ return -1;
+ }
+
+ /* these are now tersoff parameters */
+ p=moldyn->pot_params;
+
+ // only 1 combination by now :p
+ switch(element1) {
+ case SI:
+ /* type: silicon */
+ p->S[0]=TM_S_SI;
+ p->R[0]=TM_R_SI;
+ p->A[0]=TM_A_SI;
+ p->B[0]=TM_B_SI;
+ p->lambda[0]=TM_LAMBDA_SI;
+ p->mu[0]=TM_MU_SI;
+ p->beta[0]=TM_BETA_SI;
+ p->n[0]=TM_N_SI;
+ p->c[0]=TM_C_SI;
+ p->d[0]=TM_D_SI;
+ p->h[0]=TM_H_SI;
+ switch(element2) {
+ case C:
+ p->chi=TM_CHI_SIC;
+ break;
+ default:
+ printf("[tersoff] WARNING: element2\n");
+ return -1;
+ }
+ break;
+ default:
+ printf("[tersoff] WARNING: element1\n");
+ return -1;
+ }
+
+ switch(element2) {
+ case C:
+ /* type carbon */
+ p->S[1]=TM_S_C;
+ p->R[1]=TM_R_C;
+ p->A[1]=TM_A_C;
+ p->B[1]=TM_B_C;
+ p->lambda[1]=TM_LAMBDA_C;
+ p->mu[1]=TM_MU_C;
+ p->beta[1]=TM_BETA_C;
+ p->n[1]=TM_N_C;
+ p->c[1]=TM_C_C;
+ p->d[1]=TM_D_C;
+ p->h[1]=TM_H_C;
+ break;
+ default:
+ printf("[tersoff] WARNING: element1\n");
+ return -1;
+ }
+
+ printf("[tersoff] parameter completion\n");
p->S2[0]=p->S[0]*p->S[0];
p->S2[1]=p->S[1]*p->S[1];
p->Smixed=sqrt(p->S[0]*p->S[1]);
p->lambda_m=0.5*(p->lambda[0]+p->lambda[1]);
p->mu_m=0.5*(p->mu[0]+p->mu[1]);
- printf("[moldyn] tersoff mult parameter info:\n");
+ printf("[tersoff] mult parameter info:\n");
printf(" S (A) | %f | %f | %f\n",p->S[0],p->S[1],p->Smixed);
printf(" R (A) | %f | %f | %f\n",p->R[0],p->R[1],p->Rmixed);
printf(" A (eV) | %f | %f | %f\n",p->A[0]/EV,p->A[1]/EV,p->Amixed/EV);